methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate

C21H21N3O4 — CID 54294663

IUPACmethyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON=Cc2c(C)nn(C)c2Oc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-15-19(20(24(2)23-15)28-18-7-5-4-6-8-18)13-22-27-14-16-9-11-17(12-10-16)21(25)26-3/h4-13H,14H2,1-3H3
InChIKeyRZYIFUWOIREBRW-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.86
Rot. Bonds7

About methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate

methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate (PubChem CID 54294663) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
PubChem CID54294663
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON=Cc2c(C)nn(C)c2Oc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-15-19(20(24(2)23-15)28-18-7-5-4-6-8-18)13-22-27-14-16-9-11-17(12-10-16)21(25)26-3/h4-13H,14H2,1-3H3
InChIKeyRZYIFUWOIREBRW-UHFFFAOYSA-N
XLogP3.86
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
CID 87461370
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate;[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
CID 129286515
methyl 4-[[(E)-(2-methoxyphenyl)methylideneamino]oxymethyl]benzoate
CID 6905552
1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-(2-phenoxypropoxy)methanimine
CID 88631662
tert-butyl 4-[[(E)-[5-[(4-chlorophenyl)methyl]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
CID 10173792
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
(E)-1-[5-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155553633
CID 172949662
CID 172949662
methyl 2-[4-[(4-fluorophenyl)methoxyiminomethyl]-1-methyl-3-phenylpyrazol-5-yl]sulfanylbenzoate
CID 2765623
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[(E)-(4-cyanophenyl)methoxyiminomethyl]benzoate
CID 6905546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate (CID 54294663) is methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is COC(=O)c1ccc(CON=Cc2c(C)nn(C)c2Oc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The InChIKey is RZYIFUWOIREBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-15-19(20(24(2)23-15)28-18-7-5-4-6-8-18)13-22-27-14-16-9-11-17(12-10-16)21(25)26-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 54294663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).